1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea

C31H25FN4O4 — CID 98155019

IUPAC1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3F)C2=O)c1
InChIInChI=1S/C31H25FN4O4/c1-40-22-13-9-12-21(18-22)33-31(39)35-29-30(38)36(19-27(37)23-14-5-7-16-25(23)32)26-17-8-6-15-24(26)28(34-29)20-10-3-2-4-11-20/h2-18,29H,19H2,1H3,(H2,33,35,39)/t29-/m0/s1
InChIKeyQINJWAUEICIYPV-LJAQVGFWSA-N
MW536.56 g/mol
LogP5.05
Rot. Bonds7

About 1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea

1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea (PubChem CID 98155019) has the molecular formula C31H25FN4O4 and a molecular weight of 536.56 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
PubChem CID98155019
Molecular FormulaC31H25FN4O4
Molecular Weight536.56 g/mol
Exact Mass536.19
IUPAC Name1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3F)C2=O)c1
InChIInChI=1S/C31H25FN4O4/c1-40-22-13-9-12-21(18-22)33-31(39)35-29-30(38)36(19-27(37)23-14-5-7-16-25(23)32)26-17-8-6-15-24(26)28(34-29)20-10-3-2-4-11-20/h2-18,29H,19H2,1H3,(H2,33,35,39)/t29-/m0/s1
InChIKeyQINJWAUEICIYPV-LJAQVGFWSA-N
XLogP5.05
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 10602649
1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea
CID 98154954
1-(3-methylphenyl)-3-[(3R)-1-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 54459023
1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 98154926
2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67688024
1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 98154994
3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 67082321
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
CID 10075297
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171
3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 67082340
1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176589
1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea
CID 75176489

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea (CID 98155019) is 1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3F)C2=O)c1.
What is the InChIKey of 1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is QINJWAUEICIYPV-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H25FN4O4/c1-40-22-13-9-12-21(18-22)33-31(39)35-29-30(38)36(19-27(37)23-14-5-7-16-25(23)32)26-17-8-6-15-24(26)28(34-29)20-10-3-2-4-11-20/h2-18,29H,19H2,1H3,(H2,33,35,39)/t29-/m0/s1.
What are the key properties of 1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea?
1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 536.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 98155019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).